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CHEMDIV-ZINC00248239

 MMsINC code: MMs00845979
Type: Neutral
Formula: C21H32N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1cc(ccc1)CC)C1CCCCC1
InChI:   InChI=1/C21H32N2O2/c1-4-16-9-8-12-18(14-16)22-21(25)19(13-15(2)3)23-20(24)17-10-6-5-7-11-17/h8-9,12,14-15,17,19H,4-7,10-11,13H2,1-3H3,(H,22,25)(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.499 g/mol  logS: -6.16262  SlogP: 4.29867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558845  Sterimol/B1: 3.13837  Sterimol/B2: 4.61708  Sterimol/B3: 5.28122
  Sterimol/B4: 6.18314  Sterimol/L: 19.2808 
 
 Surface and Volume Properties
  Accessible surface: 664.111  Positive charged surface: 464.314  Negative charged surface: 199.797  Volume: 366.375
  Hydrophobic surface: 547.811  Hydrophilic surface: 116.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.